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largest decrease » larger decrease (Expand Search)
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The component spectrum in the yaw degrees of freedom and the maximum statistics.
Published 2025Subjects: -
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Large Hyperfine Coupling Arising from Pseudo‑<sup>2</sup>S Ground States in a Series of Lutetium(II) Metallocene Complexes
Published 2025“…Notably, these values are the largest yet observed for any lanthanide complex. Moreover, EPR and computational analysis show that the large values of <i>A</i><sub>iso</sub> stem from large s-orbital characterup to 41.2%in the corresponding singly occupied molecular orbitals. …”
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MEDOC: A Fast, Scalable, and Mathematically Exact Algorithm for the Site-Specific Prediction of the Protonation Degree in Large Disordered Proteins
Published 2025“…Our algorithm applies the structure of the <i>q</i>-canonical ensemble, combined with novel strategies to rapidly obtain the minimal set of parameters, thereby circumventing the combinatorial explosion of the number of charge microstates even for proteins containing a large number of ionizable amino acids. …”
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Development of Parallel On-the-Fly <i>Crystal</i> Algorithm for Reaction Discovery in Large and Complex Molecular Systems
Published 2025“…This is achieved by performing an explicit exploration of a comparatively large <i>Crystal</i> configurational subspace, while gradually relaxing the remaining degrees of freedom. …”
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